N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide

C21H29N3O2S — CID 91643179

IUPACN-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCCOC(C)c1nc(C(=O)Nc2ccc(CN3CCCCCC3)cc2)cs1
InChIInChI=1S/C21H29N3O2S/c1-3-26-16(2)21-23-19(15-27-21)20(25)22-18-10-8-17(9-11-18)14-24-12-6-4-5-7-13-24/h8-11,15-16H,3-7,12-14H2,1-2H3,(H,22,25)
InChIKeyCSFBCKVMJDIRGZ-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.87
Rot. Bonds7

About N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide

N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 91643179) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide
PubChem CID91643179
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide
SMILESCCOC(C)c1nc(C(=O)Nc2ccc(CN3CCCCCC3)cc2)cs1
InChIInChI=1S/C21H29N3O2S/c1-3-26-16(2)21-23-19(15-27-21)20(25)22-18-10-8-17(9-11-18)14-24-12-6-4-5-7-13-24/h8-11,15-16H,3-7,12-14H2,1-2H3,(H,22,25)
InChIKeyCSFBCKVMJDIRGZ-UHFFFAOYSA-N
XLogP4.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195
3,4,5-triethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 2945862
4-amino-N-[4-(azepan-1-ylmethyl)phenyl]pentanamide
CID 120565116
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
2-(aminomethyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119832087
[(2S)-2-cyclopentylpyrrolidin-1-yl]-[2-[(1S)-1-ethoxyethyl]-1,3-thiazol-4-yl]methanone
CID 97215370
2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide
CID 66374568
N-(5-bromo-2,4-difluorophenyl)-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide
CID 102562327
2-amino-2-ethyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79813584
2-(propan-2-ylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 60671103
2-(methylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 62639474
4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide
CID 120596131

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide (CID 91643179) is N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide is CCOC(C)c1nc(C(=O)Nc2ccc(CN3CCCCCC3)cc2)cs1.
What is the InChIKey of N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CSFBCKVMJDIRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-3-26-16(2)21-23-19(15-27-21)20(25)22-18-10-8-17(9-11-18)14-24-12-6-4-5-7-13-24/h8-11,15-16H,3-7,12-14H2,1-2H3,(H,22,25).
What are the key properties of N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide?
N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 387.55 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylmethyl)phenyl]-2-(1-ethoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91643179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).